MMsINC Database Search


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MMsINC code: MMs03203511

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(OC)cc(O)c1/C(/O)=C/C(=O)c1ccccc1

InChI:

InChI=1/C17H16O5/c1-21-12-8-14(19)17(16(9-12)22-2)15(20)10-13(18)11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6017 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.3764	SlogP: 3.1912	Reactive groups: 1

Topological Properties
Globularity: 0.0995036	Sterimol/B1: 2.17312	Sterimol/B2: 3.76315	Sterimol/B3: 4.27163
Sterimol/B4: 7.98363	Sterimol/L: 16.4841

Surface and Volume Properties
Accessible surface: 547.621	Positive charged surface: 364.702	Negative charged surface: 182.919	Volume: 282.125
Hydrophobic surface: 430.945	Hydrophilic surface: 116.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03203514 PUBCHEM-ZINC05115702	MMs03203515 PUBCHEM-ZINC05115702	MMs03203512 PUBCHEM-ZINC05115702
MMs03203513 PUBCHEM-ZINC05115702